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The synthetic protocols, structural aspects, and spectroscopic aspects of mononuclear pseudostannatranes possessing a [4.4.3.01,5]tridecane cage have been reported. A tripodal ligand N(CH2CH2OH){CH...

Tetrel bond, a weak noncovalent interaction between the σ-hole of a Group IV element (silicon in our case) and the cloud of an electronegative element (oxygen in our case) is the focus of this work. The percentage strengthening of tetrel bond has been investigated by optimizing 16 binary complexes of halogenated silane and water of general formula SiX

The role of pH-dependent ionic structures of L-amino acids in catalysis has been investigated for the two-component Mannich reactions between dimethyl malonate (DMM)/ethyl acetoacetate (EAA) and imines. As catalysts, L-amino acids performed well, even better than corresponding base catalysts and provided the β-amino carbonyl compounds in very high yields. Density functional calculations were used to gain the mechanistic insight of the reaction. High catalytic efficiency of amino acids was attributed to the facile formation of carbanion intermediate through barrierless transition state TS1 (- 19.43 kcal/mol) and then its stabilization owing to carbanion interaction with protonated amino acid.

The synthetic protocols, structural aspects, and spectroscopic aspects of mononuclear pseudostannatranes possessing a [4.4.3.0

The crystallographic analysis of complex, NH4[Cr(CO(NH2)2)6][Hg(SCN)4]2⋅2H2O (1) has revealed that its cations and anions are held together by secondary non-covalent interactions. These interactions have led to the formation of four σ-holes, one on Hg and three on S atoms. The molecular electrostatic potential (MEP) study confirms that the σ- holes on sulphur are large enough to generate interactions between S...S (chalcogens) and S...N (chalcogen-pincogen) in [Hg(SCN)4]2−. Single crystal X-ray diffraction of 1 has revealed that [Cr(CO(NH2)2)6]3+ are stacked one upon another running parallel along a-axis and surrounded by a “cylinder” consisting of anions, ammonium cations and water molecules. The supramolecular architecture has been obtained which is being stabilized by intermolecular hydrogen bonding interactions (O-H⋅⋅⋅N, O-H⋅⋅⋅S, N-H⋅⋅⋅N, N-H⋅⋅⋅O (H2O)) along with the formations of σ-hole interactions. The crystals of 1 has been obtained using one-pot synthetic method by reacting [Cr(CO(NH2)2)6]Cl3⋅3H2O, HgCl2 and NH4SCN (in 1:2:8 molar ratio) in aqueous medium and have been initially characterized by UV-visible and IR spectroscopy.

The effect of noncovalent interactions in shaping a crystal structure is explored qualitatively as well as quantitatively in a DFT linked Crystal Explorer (CE) study of nine different Chlorine and Bromine substituted benzene derivatives. The qualitative approach to analyze interactions is based on Hirshfeld surface that locates electronic charge distribution on the surface, quantitative estimation is obtained by linking DFT computations withCE.In the halogen substituted benzene derivatives considered here, in addition to conventional hydrogen and halogen bonding other interactions such as those between Chlorine-Hydrogen, Bromine-Hydrogen, Bromine-Oxygen have been deciphered. The molecular crystal structure of a variety of halogen substituted aromatic molecules has been rationalized and attributed to specific interactions.